methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate

C15H15FN2O2S — CID 106522919

IUPACmethyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate
SMILESCCCc1c(-c2cc(F)cc(C(=O)OC)c2)[nH]cnc1=S
InChIInChI=1S/C15H15FN2O2S/c1-3-4-12-13(17-8-18-14(12)21)9-5-10(15(19)20-2)7-11(16)6-9/h5-8H,3-4H2,1-2H3,(H,17,18,21)
InChIKeyDPRHKXLFERLNIL-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.68
Rot. Bonds4

About methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate

methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate (PubChem CID 106522919) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate
PubChem CID106522919
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Namemethyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate
SMILESCCCc1c(-c2cc(F)cc(C(=O)OC)c2)[nH]cnc1=S
InChIInChI=1S/C15H15FN2O2S/c1-3-4-12-13(17-8-18-14(12)21)9-5-10(15(19)20-2)7-11(16)6-9/h5-8H,3-4H2,1-2H3,(H,17,18,21)
InChIKeyDPRHKXLFERLNIL-UHFFFAOYSA-N
XLogP3.68
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate
CID 136770487
methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate
CID 136770482
methyl 3-(3-chloro-6-sulfanylidene-1H-pyridazin-5-yl)-5-fluorobenzoate
CID 106522928
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-fluoro-5-(5-methyl-2-oxo-1H-pyrimidin-6-yl)benzoate
CID 106522923
methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate
CID 106522924
methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate
CID 164527687
methyl 3-fluoro-5-(2-propylpyrazol-3-yl)benzoate
CID 103186431
methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate
CID 164526814
methyl 3-(5-ethyl-1,2-oxazol-4-yl)-5-fluorobenzoate
CID 164527005
methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate
CID 103186582
methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate
CID 142582222

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate?
The IUPAC name of methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate (CID 106522919) is methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate.
What is the SMILES notation for methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate?
The canonical SMILES for methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate is CCCc1c(-c2cc(F)cc(C(=O)OC)c2)[nH]cnc1=S.
What is the InChIKey of methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate?
The InChIKey is DPRHKXLFERLNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-3-4-12-13(17-8-18-14(12)21)9-5-10(15(19)20-2)7-11(16)6-9/h5-8H,3-4H2,1-2H3,(H,17,18,21).
What are the key properties of methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate?
methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate has a molecular weight of 306.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate is sourced from PubChem (CID 106522919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).